3-[4-[4-(2,3-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid

C28H18O9S2 — CID 21434742

IUPAC3-[4-[4-(2,3-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid
SMILESO=C(O)c1cccc(Sc2ccc(Oc3ccc(Sc4cccc(C(=O)O)c4C(=O)O)cc3)cc2)c1C(=O)O
InChIInChI=1S/C28H18O9S2/c29-25(30)19-3-1-5-21(23(19)27(33)34)38-17-11-7-15(8-12-17)37-16-9-13-18(14-10-16)39-22-6-2-4-20(26(31)32)24(22)28(35)36/h1-14H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyHGYUJNOLFUIFLU-UHFFFAOYSA-N
MW562.58 g/mol
LogP6.57
Rot. Bonds10

About 3-[4-[4-(2,3-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid

3-[4-[4-(2,3-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid (PubChem CID 21434742) has the molecular formula C28H18O9S2 and a molecular weight of 562.58 g/mol. Its IUPAC name is 3-[4-[4-(2,3-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid.

Molecular Properties

Compound Name3-[4-[4-(2,3-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid
PubChem CID21434742
Molecular FormulaC28H18O9S2
Molecular Weight562.58 g/mol
Exact Mass562.04
IUPAC Name3-[4-[4-(2,3-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid
SMILESO=C(O)c1cccc(Sc2ccc(Oc3ccc(Sc4cccc(C(=O)O)c4C(=O)O)cc3)cc2)c1C(=O)O
InChIInChI=1S/C28H18O9S2/c29-25(30)19-3-1-5-21(23(19)27(33)34)38-17-11-7-15(8-12-17)37-16-9-13-18(14-10-16)39-22-6-2-4-20(26(31)32)24(22)28(35)36/h1-14H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyHGYUJNOLFUIFLU-UHFFFAOYSA-N
XLogP6.57
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.58
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[4-(3,4-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid
CID 21434752
3-naphthalen-2-ylsulfanylphthalic acid
CID 18431433
2-acetyl-3-(4-chlorophenyl)sulfanylbenzoic acid
CID 91875777
4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid
CID 14177975
2-[4-(4-methoxyphenoxy)phenyl]sulfanylbenzoic acid;2-[4-(4-methoxyphenoxy)phenyl]sulfanyl-N-methylsulfonylbenzamide
CID 158649710
2-amino-3-phenylsulfanylbenzoic acid
CID 115547407
2-fluoro-6-phenylsulfanylbenzoic acid
CID 75356227
2-(4-fluorophenyl)sulfanylbenzoic acid
CID 14418768
potassium;benzene-1,2,3-tricarboxylic acid;hydride
CID 174768168
barium(2+);benzene-1,2,3-tricarboxylic acid;hydride
CID 174613618
2-chloro-6-(4-propan-2-ylphenyl)sulfanylbenzoic acid
CID 63513504
2-(4-acetylphenyl)sulfanylbenzoic acid
CID 43627891

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,3-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid?
The IUPAC name of 3-[4-[4-(2,3-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid (CID 21434742) is 3-[4-[4-(2,3-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid.
What is the SMILES notation for 3-[4-[4-(2,3-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid?
The canonical SMILES for 3-[4-[4-(2,3-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid is O=C(O)c1cccc(Sc2ccc(Oc3ccc(Sc4cccc(C(=O)O)c4C(=O)O)cc3)cc2)c1C(=O)O.
What is the InChIKey of 3-[4-[4-(2,3-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid?
The InChIKey is HGYUJNOLFUIFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O9S2/c29-25(30)19-3-1-5-21(23(19)27(33)34)38-17-11-7-15(8-12-17)37-16-9-13-18(14-10-16)39-22-6-2-4-20(26(31)32)24(22)28(35)36/h1-14H,(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 3-[4-[4-(2,3-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid?
3-[4-[4-(2,3-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid has a molecular weight of 562.58 g/mol, XLogP of 6.57, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,3-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid is sourced from PubChem (CID 21434742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).